1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 656398
• 分子式: C19H23ClFN3O
• 平均质量: 363.8568232
• 单一同位素质量: 363.15136827
• SMILES: c1(c(c(ccc1F)OC)Cl)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCCN(CC1)Cc1ccncc1)F
• InChI: InChI=1S/C19H23ClFN3O/c1-25-18-4-3-17(21)16(19(18)20)14-24-10-2-9-23(11-12-24)13-15-5-7-22-8-6-15/h3-8H,2,9-14H2,1H3
• InChIKey: DBFOJKRCRLDTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2-chloro-6-fluoro-3-methoxybenzyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18166924
• LogD (pH = 7.4): 1.9591417
• Log P: 2.917598
• 摩尔折射率: 99.4563 cm^3
• 极化性: 38.30144 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.43
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5